(1R,7S)-3-tert-butyl-6-[3-(morpholin-4-yl)azetidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 458159
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CC(C1)N1CCOCC1)C=C3)C(C)(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C(C)(C)C)O2)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C20H29N3O4/c1-19(2,3)23-12-20-5-4-14(27-20)15(16(20)18(23)25)17(24)22-10-13(11-22)21-6-8-26-9-7-21/h4-5,13-16H,6-12H2,1-3H3/t14-,15?,16?,20-/m0/s1
• InChIKey: HRGXIPOIXDWJLV-LJRKYQKZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-tert-butyl-6-[3-(morpholin-4-yl)azetidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-tert-butyl-6-[3-(morpholin-4-yl)azetidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-tert-butyl-7-[(3-morpholin-4-ylazetidin-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.340145
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7463137
• LogD (pH = 7.4): -0.46674925
• Log P: -0.46171564
• 摩尔折射率: 100.1675 cm^3
• 极化性: 39.052658 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.81
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3