(1S,5R)-6-(cyclopropylmethyl)-3-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 533430
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCC(=O)N1Cc2c(CC1)cccc2)CC1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C23H31N3O2/c27-22(25-12-9-18-3-1-2-4-19(18)15-25)10-11-24-14-20-7-8-21(16-24)26(23(20)28)13-17-5-6-17/h1-4,17,20-21H,5-16H2/t20-,21+/m0/s1
• InChIKey: HFYQUXOMXVJCON-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1245867
• LogD (pH = 7.4): 0.600563
• Log P: 1.8481836
• 摩尔折射率: 109.7966 cm^3
• 极化性: 42.65741 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.24
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5