(1R,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 490072
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)CCC2)N(C)C
• InChI: InChI=1S/C20H27N3O2/c1-21(2)20(25)22-11-14-6-9-18(13-22)23(12-14)19(24)17-8-7-15-4-3-5-16(15)10-17/h7-8,10,14,18H,3-6,9,11-13H2,1-2H3/t14-,18+/m0/s1
• InChIKey: NCFZINMLPIJDPG-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(2,3-dihydro-1H-inden-5-ylcarbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0368297
• LogD (pH = 7.4): 2.0368304
• Log P: 2.0368304
• 摩尔折射率: 98.4238 cm^3
• 极化性: 37.106133 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.5
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1