methyl 2-(4-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}phenoxy)acetate

• ChemBase编号: 614867
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(Cc2ccc(OCC(=O)OC)cc2)CCC2(CC1)CCNCC2
• Canonical SMILES: COC(=O)COc1ccc(cc1)CN1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H28N2O3/c1-23-18(22)15-24-17-4-2-16(3-5-17)14-21-12-8-19(9-13-21)6-10-20-11-7-19/h2-5,20H,6-15H2,1H3
• InChIKey: ZKCZXAWWCVHTBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}phenoxy)acetate
• IUPAC传统名: methyl 2-(4-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}phenoxy)acetate
• 别名: methyl [4-(3,9-diazaspiro[5.5]undec-3-ylmethyl)phenoxy]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5743136
• LogD (pH = 7.4): -2.3942485
• Log P: 1.6783367
• 摩尔折射率: 94.3135 cm^3
• 极化性: 37.300083 Å^3
• 极化表面积: 50.8 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.96
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6