(1R,5R)-6-(cyclopropylmethyl)-N-[4-(methylsulfanyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 633016
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: N1(C(=O)Nc2ccc(SC)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H27N3OS/c1-24-18-8-5-16(6-9-18)20-19(23)22-12-15-4-7-17(13-22)21(11-15)10-14-2-3-14/h5-6,8-9,14-15,17H,2-4,7,10-13H2,1H3,(H,20,23)/t15-,17-/m1/s1
• InChIKey: DTGKILKGJGFPPQ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-N-[4-(methylsulfanyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-N-[4-(methylsulfanyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-N-[4-(methylthio)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.457318
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.13690607
• LogD (pH = 7.4): 1.3545474
• Log P: 3.150763
• 摩尔折射率: 101.9635 cm^3
• 极化性: 38.982956 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.19
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4