(1R,5R)-3-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 839923
• 分子式: C22H30ClN3O
• 平均质量: 387.9461
• 单一同位素质量: 387.20774028
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)N1CCCC1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C22H30ClN3O/c23-20-11-18(6-8-21(20)24-9-1-2-10-24)22(27)26-14-17-5-7-19(15-26)25(13-17)12-16-3-4-16/h6,8,11,16-17,19H,1-5,7,9-10,12-15H2/t17-,19-/m1/s1
• InChIKey: VHUMPIQYKBGGIP-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(3-chloro-4-pyrrolidin-1-ylbenzoyl)-6-(cyclopropylmethyl)-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): 0.35705623
• LogD (pH = 7.4): 1.9215491
• Log P: 3.5869071
• 摩尔折射率: 111.5177 cm^3
• 极化性: 42.403114 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: 3.7
• LOG S: -5.19
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4