(1R,2S,9R)-11-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 816342
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N12[C@H]([C@H]3CN(C(=O)[C@@H]4NCc5c(C4)cccc5)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C21H27N3O2/c25-20-7-3-6-19-17-8-14(12-24(19)20)11-23(13-17)21(26)18-9-15-4-1-2-5-16(15)10-22-18/h1-2,4-5,14,17-19,22H,3,6-13H2/t14?,17?,18-,19+/m1/s1
• InChIKey: UWYFVUQNNFWOKN-CTVCJKGISA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,5R,11aS)-3-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4671897
• LogD (pH = 7.4): 0.25778034
• Log P: 0.8774569
• 摩尔折射率: 99.7093 cm^3
• 极化性: 38.97455 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1