1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(3-hydroxyadamantan-1-yl)ethan-1-one

• ChemBase编号: 620819
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(C(=O)CC23CC4(CC(C3)CC(C2)C4)O)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C22H37N3O2/c1-23-5-3-21(4-6-23)16-25(8-7-24(21)2)19(26)14-20-10-17-9-18(11-20)13-22(27,12-17)15-20/h17-18,27H,3-16H2,1-2H3
• InChIKey: FAGIXXBNFMUAGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(3-hydroxyadamantan-1-yl)ethan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(3-hydroxyadamantan-1-yl)ethanone
• 别名: 3-[2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-2-oxoethyl]adamantan-1-ol

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5194962
• LogD (pH = 7.4): -1.1905025
• Log P: 0.4353073
• 摩尔折射率: 107.626 cm^3
• 极化性: 42.485325 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.72
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2