(2R)-2-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]propanamide

• ChemBase编号: 507952
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: C(=O)(N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C)[C@H](N)C
• Canonical SMILES: C[C@H](C(=O)N(CC1CCN(CC1)C1Cc2c(C1)cccc2)CCCN(C)C)N
• InChI: InChI=1S/C23H38N4O/c1-18(24)23(28)27(12-6-11-25(2)3)17-19-9-13-26(14-10-19)22-15-20-7-4-5-8-21(20)16-22/h4-5,7-8,18-19,22H,6,9-17,24H2,1-3H3/t18-/m1/s1
• InChIKey: OPAOQAZRMXDYSU-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]propanamide
• IUPAC传统名: (2R)-2-amino-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]propanamide
• 别名: N~1~-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N~1~-[3-(dimethylamino)propyl]-D-alaninamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -7.6245317
• LogD (pH = 7.4): -3.2974367
• Log P: 1.7404993
• 摩尔折射率: 117.6139 cm^3
• 极化性: 45.83152 Å^3
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.04
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 8