3-[2-(dimethylamino)ethyl]-8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 426871
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(c(cc1)OC)O)CC2)CCN(C)C
• Canonical SMILES: COc1ccc(cc1O)CN1CCC2(CC1)OC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C19H29N3O4/c1-20(2)10-11-22-14-19(26-18(22)24)6-8-21(9-7-19)13-15-4-5-17(25-3)16(23)12-15/h4-5,12,23H,6-11,13-14H2,1-3H3
• InChIKey: ILWBOANSZOJAKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-(3-hydroxy-4-methoxybenzyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.873265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9239755
• LogD (pH = 7.4): -0.4679537
• Log P: 0.909295
• 摩尔折射率: 100.3304 cm^3
• 极化性: 39.055534 Å^3
• 极化表面积: 65.48 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: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.8
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 6