3-[2-(7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 758305
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CN2C(=O)OC3(C2)CCNCC3)C(c2c(CC1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(C)N(CC2)C(=O)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C20H27N3O4/c1-14-17-11-16(26-2)4-3-15(17)5-10-23(14)18(24)12-22-13-20(27-19(22)25)6-8-21-9-7-20/h3-4,11,14,21H,5-10,12-13H2,1-2H3
• InChIKey: OWBOYMFQRNZNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(7-methoxy-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.92
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.6231337
• LogD (pH = 7.4): -1.6855474
• Log P: 0.5740151
• 摩尔折射率: 100.4643 cm^3
• 极化性: 39.255203 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.306261
• 质子受体: 4