(1S,5R)-6-(cyclopropylmethyl)-3-[4-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 503076
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ccc(N4CCCC4)cc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C22H29N3O2/c26-21(17-5-8-19(9-6-17)23-11-1-2-12-23)24-14-18-7-10-20(15-24)25(22(18)27)13-16-3-4-16/h5-6,8-9,16,18,20H,1-4,7,10-15H2/t18-,20+/m0/s1
• InChIKey: VIVIKGIYEQYZBH-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[4-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[4-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[4-(1-pyrrolidinyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3177533
• LogD (pH = 7.4): 2.323256
• Log P: 2.3233266
• 摩尔折射率: 106.3861 cm^3
• 极化性: 40.217 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.2
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4