(1R,5R)-6-(cyclopropylmethyl)-3-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 644817
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C22H31N3O/c26-22(20-5-1-2-6-21(20)23-11-3-4-12-23)25-15-18-9-10-19(16-25)24(14-18)13-17-7-8-17/h1-2,5-6,17-19H,3-4,7-16H2/t18-,19-/m1/s1
• InChIKey: CVCUWVOFMOVCHK-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[2-(1-pyrrolidinyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24617967
• LogD (pH = 7.4): 1.3198576
• Log P: 2.9828625
• 摩尔折射率: 106.7129 cm^3
• 极化性: 40.53858 Å^3
• 极化表面积: 26.79 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: 2.05
• LOG S: -3.53
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4