(1S,3R)-3-amino-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 440335
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(c(cc2c(c1)CCC2)OC)CNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C17H24N2O2/c1-21-16-9-12-4-2-3-11(12)7-14(16)10-19-17(20)13-5-6-15(18)8-13/h7,9,13,15H,2-6,8,10,18H2,1H3,(H,19,20)/t13-,15+/m0/s1
• InChIKey: ILDAAWRFWHLADG-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.627925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0813025
• LogD (pH = 7.4): -0.67702746
• Log P: 1.9432083
• 摩尔折射率: 83.2478 cm^3
• 极化性: 32.37724 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.65
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4