(1S,2S,9R)-11-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 458430
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N12[C@H]([C@@H]3CN(C[C@H]4[C@@H]5N(CCC4)CCCC5)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@H]1CN(C[C@@H]2C1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H35N3O/c25-21-8-3-7-20-18-11-16(13-24(20)21)12-22(15-18)14-17-5-4-10-23-9-2-1-6-19(17)23/h16-20H,1-15H2/t16?,17-,18?,19+,20-/m0/s1
• InChIKey: OXHMOMAEJDAYKG-ROOBUULFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9R)-11-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1S,2S,9R)-11-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,2S,9R)-11-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.382016
• LogD (pH = 7.4): -2.1760576
• Log P: 1.604891
• 摩尔折射率: 101.6188 cm^3
• 极化性: 40.027554 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.66
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2