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

• ChemBase编号: 842219
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)c2c3c(ncc2)ccc(c3)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C22H27N3O/c1-15-2-7-21-20(10-15)19(8-9-23-21)22(26)25-13-17-5-6-18(14-25)24(12-17)11-16-3-4-16/h2,7-10,16-18H,3-6,11-14H2,1H3/t17-,18-/m1/s1
• InChIKey: OGSJDSIDTJINFJ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13088058
• LogD (pH = 7.4): 1.386255
• Log P: 3.1400974
• 摩尔折射率: 103.7058 cm^3
• 极化性: 41.17107 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: 2.6
• LOG S: -3.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3