(1R,3s,6r,8S)-4-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 356746
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: N1(C(=O)c2cc(OC3CCN(C(=O)C4CC4)CC3)ccc2)[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)C1CC1
• InChI: InChI=1S/C26H34N2O3/c29-25(20-4-5-20)27-8-6-23(7-9-27)31-24-3-1-2-21(15-24)26(30)28-16-19-11-17-10-18(12-19)14-22(28)13-17/h1-3,15,17-20,22-23H,4-14,16H2/t17-,18+,19+,22-
• InChIKey: YXGOBZUQMVUNFO-WMBOXUQZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3S*,6R*,8S*)-4-(3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.948086
• LogD (pH = 7.4): 2.9480865
• Log P: 2.9480865
• 摩尔折射率: 119.5637 cm^3
• 极化性: 46.392162 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.17
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4