(1R,7S)-3-(2-ethylbutyl)-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: 756398
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C12C(C(=O)N3CC(C3)N3CCOCC3)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CC(C1)N1CCOCC1)CC
• InChI: InChI=1S/C22H33N3O4/c1-3-15(4-2)11-25-14-22-6-5-17(29-22)18(19(22)21(25)27)20(26)24-12-16(13-24)23-7-9-28-10-8-23/h5-6,15-19H,3-4,7-14H2,1-2H3/t17-,18?,19?,22-/m0/s1
• InChIKey: KBTGAIKJHJCOEV-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-ethylbutyl)-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-(2-ethylbutyl)-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-(2-ethylbutyl)-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: 16.37567
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33316717
• LogD (pH = 7.4): 0.61273164
• Log P: 0.61776525
• 摩尔折射率: 109.3081 cm^3
• 极化性: 42.722054 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.88
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6