2-[(5-methylpyrazin-2-yl)methyl]-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 362876
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ncsc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)Cc1cscn1
• InChI: InChI=1S/C19H25N5OS/c1-15-7-21-16(8-20-15)10-24-13-19(5-3-18(24)25)4-2-6-23(12-19)9-17-11-26-14-22-17/h7-8,11,14H,2-6,9-10,12-13H2,1H3
• InChIKey: BJTVDPZHRCHVRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4088398
• LogD (pH = 7.4): 0.020666348
• Log P: 0.19732837
• 摩尔折射率: 100.6631 cm^3
• 极化性: 39.215057 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.14
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4