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

• ChemBase编号: 670037
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CC(C1)N1CCCCC1)C=C3)C1CCCCCC1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C24H35N3O3/c28-22(26-14-18(15-26)25-12-6-3-7-13-25)20-19-10-11-24(30-19)16-27(23(29)21(20)24)17-8-4-1-2-5-9-17/h10-11,17-21H,1-9,12-16H2/t19-,20?,21?,24-/m0/s1
• InChIKey: PXXAQRGBGZHTIL-YOTFRABOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.356213
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35022584
• LogD (pH = 7.4): 1.3446196
• Log P: 1.7970304
• 摩尔折射率: 115.0446 cm^3
• 极化性: 44.963074 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.46
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3