3-(azocan-1-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide

• ChemBase编号: 785001
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: [C@@H]1(c2c(C[C@H]1O)cccc2)NC(=O)CCN1CCCCCCC1
• Canonical SMILES: O=C(N[C@@H]1[C@H](O)Cc2c1cccc2)CCN1CCCCCCC1
• InChI: InChI=1S/C19H28N2O2/c22-17-14-15-8-4-5-9-16(15)19(17)20-18(23)10-13-21-11-6-2-1-3-7-12-21/h4-5,8-9,17,19,22H,1-3,6-7,10-14H2,(H,20,23)/t17-,19+/m1/s1
• InChIKey: NUCIJNKGMSBMDG-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
• 别名: 3-azocan-1-yl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.578527
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2062889
• LogD (pH = 7.4): -0.3103379
• Log P: 2.255196
• 摩尔折射率: 92.3899 cm^3
• 极化性: 36.160225 Å^3
• 极化表面积: 52.57 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: 3.27
• LOG S: -4.3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4