9-[2-(oxolan-2-ylmethoxy)acetyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 461340
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COCC1OCCC1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)COCC1CCCO1
• InChI: InChI=1S/C22H31N3O4/c26-20-6-7-22(17-25(20)14-18-4-1-2-10-23-18)8-11-24(12-9-22)21(27)16-28-15-19-5-3-13-29-19/h1-2,4,10,19H,3,5-9,11-17H2
• InChIKey: HVCFWWRUZWIBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(oxolan-2-ylmethoxy)acetyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(oxolan-2-ylmethoxy)acetyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-2-ylmethyl)-9-[(tetrahydrofuran-2-ylmethoxy)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• LOG S: -2.22
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.1

JChem

• 摩尔折射率: 108.063 cm^3
• 极化性: 42.377514 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.819115
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.116660826
• LogD (pH = 7.4): 0.13411967
• Log P: 0.13434722