(1R,5S,6R,7S)-6-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}-3-(propan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 756517
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: [C@H]12C(=O)N(C[C@@]32O[C@H]([C@@H]1C(=O)N1CCC2(OC(=O)N(C2)C)CC1)C=C3)C(C)C
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C(C)C)O2)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H27N3O5/c1-12(2)23-11-20-5-4-13(27-20)14(15(20)17(23)25)16(24)22-8-6-19(7-9-22)10-21(3)18(26)28-19/h4-5,12-15H,6-11H2,1-3H3/t13-,14-,15+,20-/m0/s1
• InChIKey: VVMBEGGWCZOCOH-CJXDPKRBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-6-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}-3-(propan-2-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,5S,6R,7S)-3-isopropyl-6-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*,7R*,7aS*)-2-isopropyl-7-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.363632
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80544335
• LogD (pH = 7.4): -0.8054431
• Log P: -0.8054431
• 摩尔折射率: 100.001 cm^3
• 极化性: 38.79706 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.97
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 2