1-methyl-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 374832
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cc2CCCCc2n(c1=O)C)N1CCOCC1
• InChI: InChI=1S/C20H27N3O4/c1-21-16-6-3-2-5-14(16)13-15(18(21)24)19(25)23-8-4-7-17(23)20(26)22-9-11-27-12-10-22/h13,17H,2-12H2,1H3/t17-/m0/s1
• InChIKey: KYJNRPBCFPXJEH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 1-methyl-3-{[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinolin-2(1H)-one (non-preferred name)

理论计算性质

JChem

• Acid pKa: 18.973516
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06536459
• LogD (pH = 7.4): -0.06536417
• Log P: -0.06536416
• 摩尔折射率: 102.1168 cm^3
• 极化性: 38.533665 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.34
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2