8-(2-{[(2-methoxyphenyl)methyl]carbamoyl}ethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 677777
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1C(C(=O)O)CC2(C1)CCN(CCC(=O)NCc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CNC(=O)CCN1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C20H29N3O4/c1-27-17-5-3-2-4-15(17)13-21-18(24)6-9-23-10-7-20(8-11-23)12-16(19(25)26)22-14-20/h2-5,16,22H,6-14H2,1H3,(H,21,24)(H,25,26)
• InChIKey: LNCSTWMGULDHFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-{[(2-methoxyphenyl)methyl]carbamoyl}ethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2-{[(2-methoxyphenyl)methyl]carbamoyl}ethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{3-[(2-methoxybenzyl)amino]-3-oxopropyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.0693507
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.160191
• LogD (pH = 7.4): -3.6519809
• Log P: -1.9592601
• 摩尔折射率: 102.0376 cm^3
• 极化性: 40.113335 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.54
• LOG S: -4.47
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7