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

• ChemBase编号: 699813
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(C(=O)c2cc3c(NCCC3)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)CCCN2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H29N3O/c25-21(18-6-8-20-17(10-18)2-1-9-22-20)24-13-16-5-7-19(14-24)23(12-16)11-15-3-4-15/h6,8,10,15-16,19,22H,1-5,7,9,11-14H2/t16-,19-/m1/s1
• InChIKey: SYQYQGBJKAUUGX-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8413591
• LogD (pH = 7.4): 0.6960025
• Log P: 2.4262567
• 摩尔折射率: 102.8477 cm^3
• 极化性: 38.61531 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.85
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3