3-({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)-N-cyclopentylmorpholine-4-carboxamide

• ChemBase编号: 674088
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: C(=O)(N1C(CC(=O)NCCC2=CCCCC2)COCC1)NC1CCCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)NC1CCCC1)NCCC1=CCCCC1
• InChI: InChI=1S/C20H33N3O3/c24-19(21-11-10-16-6-2-1-3-7-16)14-18-15-26-13-12-23(18)20(25)22-17-8-4-5-9-17/h6,17-18H,1-5,7-15H2,(H,21,24)(H,22,25)
• InChIKey: NIERRAMGTCRVFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)-N-cyclopentylmorpholine-4-carboxamide
• IUPAC传统名: 3-({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)-N-cyclopentylmorpholine-4-carboxamide
• 别名: 3-(2-{[2-(1-cyclohexen-1-yl)ethyl]amino}-2-oxoethyl)-N-cyclopentyl-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.059424
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7102107
• LogD (pH = 7.4): 1.710211
• Log P: 1.710211
• 摩尔折射率: 101.7665 cm^3
• 极化性: 39.396072 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.07
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6