9-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 640536
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C12(C(=O)NCCN1C)CCN(CC2)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C19H29N3O3/c1-21-11-8-20-18(23)19(21)6-9-22(10-7-19)13-15-4-5-17(25-3)16(12-15)14-24-2/h4-5,12H,6-11,13-14H2,1-3H3,(H,20,23)
• InChIKey: PBGAYBPXNWPVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[4-methoxy-3-(methoxymethyl)benzyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• LogD (pH = 7.4): -0.56616426
• Log P: 0.61089313
• 摩尔折射率: 98.9564 cm^3
• 极化性: 38.43159 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.060487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6470675

Provided by Chembridge

• Log P: 0.5
• LOG S: -2.16
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1