7-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,4-dimethylquinoline

• ChemBase编号: 551762
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(=O)c2cc3nc(cc(c3cc2)C)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Cc1cc(C)c2c(n1)cc(cc2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C23H29N3O/c1-15-9-16(2)24-22-10-19(6-8-21(15)22)23(27)26-13-18-5-7-20(14-26)25(12-18)11-17-3-4-17/h6,8-10,17-18,20H,3-5,7,11-14H2,1-2H3/t18-,20-/m1/s1
• InChIKey: PKEREIVHELMDLI-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,4-dimethylquinoline
• IUPAC传统名: 7-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,4-dimethylquinoline
• 别名: 7-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2,4-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.039648756
• LogD (pH = 7.4): 1.6467491
• Log P: 3.2714674
• 摩尔折射率: 108.2973 cm^3
• 极化性: 42.931232 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3