8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 764598
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)C)CCCc1ccncc1
• Canonical SMILES: COc1cc(CN2CCC3(CC2)C(=O)N(C(=O)N3C)CCCc2ccncc2)cc2c1OCO2
• InChI: InChI=1S/C25H30N4O5/c1-27-24(31)29(11-3-4-18-5-9-26-10-6-18)23(30)25(27)7-12-28(13-8-25)16-19-14-20(32-2)22-21(15-19)33-17-34-22/h5-6,9-10,14-15H,3-4,7-8,11-13,16-17H2,1-2H3
• InChIKey: ZYUDRBPGKXEXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-methyl-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.85887796
• LogD (pH = 7.4): 1.0147237
• Log P: 1.6821508
• 摩尔折射率: 124.9848 cm^3
• 极化性: 48.621094 Å^3
• 极化表面积: 84.44 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: 7
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.89
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 6