N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide

• ChemBase编号: 829069
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C3Cc4c(C3)cccc4)C2)C2CC2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N2O2/c1-26-14-22(8-9-22)21(25)23-20-13-24(12-19(20)15-6-7-15)18-10-16-4-2-3-5-17(16)11-18/h2-5,15,18-20H,6-14H2,1H3,(H,23,25)/t19-,20+/m1/s1
• InChIKey: RCOQEEGVRXVVTJ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)-3-pyrrolidinyl]-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.687574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5992732
• LogD (pH = 7.4): 0.84329
• Log P: 2.7183752
• 摩尔折射率: 102.4856 cm^3
• 极化性: 40.14948 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.75
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6